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An In Silico investigation for acyclovir and its derivatives to fight the COVID-19: Molecular docking, DFT calculations, ADME and td-Molecular dynamics simulations

In the present work, we have designed three molecules, acyclovir (A), ganciclovir (G) and derivative of hydroxymethyl derivative of ganciclovir (CH(2)OH of G, that is D) and investigated their biological potential against the Mpro of nCoV via in silico studies. Further, density functional theory (DF...

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Detalles Bibliográficos
Autores principales:	Babu Singh, Madhur, Jain, Pallavi, Tomar, Jaya, Kumar, Vinod, Bahadur, Indra, Arya, Dinesh Kumar, Singh, Prashant
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Indian Chemical Society. Published by Elsevier B.V. 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8931996/ http://dx.doi.org/10.1016/j.jics.2022.100433

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